Summary

IMPPAT Phytochemical identifier: IMPHY008579

Phytochemical name: (3S,7S,10S,13E)-10-benzyl-6-[(2S)-3-methyl-2-(methylamino)butanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione

Synonymous chemical names:
mauritine c

External chemical identifiers:
CID:102353416

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Chemical structure information

SMILES:
CN[C@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=Cc1ccc(O2)cc1)C(C)C

InChI:
InChI=1S/C28H34N4O4/c1-18(2)24(29-3)28(35)32-16-14-23-25(32)27(34)31-22(17-20-7-5-4-6-8-20)26(33)30-15-13-19-9-11-21(36-23)12-10-19/h4-13,15,18,22-25,29H,14,16-17H2,1-3H3,(H,30,33)(H,31,34)/b15-13-/t22-,23-,24-,25-/m0/s1

InChIKey:
PQMYDJKBJAJSEN-WHAOFZNWSA-N

DeepSMILES:
CN[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))CC)C

Functional groups:
CN(C)C(C)=O, CNC, CNC(C)=O, c/C=CNC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 1.763

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Chemical structure download